Np mrd loader

Showing NP-Card for Ile+CO[Lys+Val+Hph+MeHty+AcSer] (NP0015082)

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Record Information
Version2.0
Created at2021-01-06 00:12:09 UTC
Updated at2021-07-15 17:18:59 UTC
NP-MRD IDNP0015082
Secondary Accession NumbersNone
Natural Product Identification
Common NameIle+CO[Lys+Val+Hph+MeHty+AcSer]
Provided ByNPAtlasNPAtlas Logo
Description Ile+CO[Lys+Val+Hph+MeHty+AcSer] is found in bacterium. Based on a literature review very few articles have been published on 3-methyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-3-[2-(methylsulfanyl)ethyl]-5,8-dioxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])


  Mrv1652307042107093D          

125127  0  0  0  0            999 V2000
   10.2670    0.2743    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    0.9398    0.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3596    0.8973   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3191    1.6482   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047    1.5172   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0134    0.8671    0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.2524   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.2363   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.3845    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -1.0283    0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   10.2670    0.2743    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    0.9398    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    0.8973   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3191    1.6482   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047    1.5172   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0134    0.8671    0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.2524   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.2363   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.3845    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -1.0283    0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])


  Mrv1652307042107093D          

125127  0  0  0  0            999 V2000
   10.2670    0.2743    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    0.9398    0.9331 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3596    0.8973   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3191    1.6482   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047    1.5172   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0134    0.8671    0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.2524   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.2363   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.3845    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -1.0283    0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9472   -2.5329    0.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8391   -3.3309   -0.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3294   -4.5664   -1.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0974   -5.1066   -1.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2477   -5.8441   -0.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -5.6373   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3172   -1.2185    1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.3588    2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6869   -0.8450    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9241   -1.0084    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0616    6.4182    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    6.4071    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    5.4531    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    4.5147   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.6267   -1.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    2.2920   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    3.3811   -0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    1.9064    0.8028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4088    2.9746    1.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1332    4.2264    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    2.4854    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    0.6028    1.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.6329    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.5500    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    2.9674   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    3.4575    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304    3.8359   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0799    1.0230    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878   -0.1937   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363   -0.5294    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    1.9857    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711    0.4045    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -0.1564   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374    2.1363   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    0.9887   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930    2.4417   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    1.4231   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.8503    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.3874    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -0.8771   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -2.6766    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -2.8292   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -3.7727    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.7482   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -5.3189   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224   -4.2746   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -5.7483   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -4.2510   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -6.5897   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8369   -4.3047    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4601   -1.8407    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7415    4.8149   -0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H63N7O11/c1-8-27(4)36(43(59)60)49-44(61)47-32-16-12-13-25-45-39(56)42(62-28(5)52)51(7)41(58)34(24-20-30-17-21-31(53)22-18-30)50(6)40(57)33(23-19-29-14-10-9-11-15-29)46-38(55)35(26(2)3)48-37(32)54/h9-11,14-15,17-18,21-22,26-27,32-36,42,53H,8,12-13,16,19-20,23-25H2,1-7H3,(H,45,56)(H,46,55)(H,48,54)(H,59,60)(H2,47,49,61)/t27-,32-,33-,34-,35+,36+,42-/m0/s1

> <INCHI_KEY>
LMUYCADAZNMKRY-WRDMULILSA-N

> <FORMULA>
C45H67N7O9S

> <MOLECULAR_WEIGHT>
882.13

> <EXACT_MASS>
881.472097939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.44566444008605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-({[(3S,6S,9S,12R,15S)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.0899864743333296

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504372210008077

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877653894398292

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289004257144

> <JCHEM_POLAR_SURFACE_AREA>
252.87999999999997

> <JCHEM_REFRACTIVITY>
226.05740000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-({[(3S,6S,9S,12R,15S)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   10.2670    0.2743    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    0.9398    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    0.8973   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3191    1.6482   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047    1.5172   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0134    0.8671    0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.2524   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.2363   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.3845    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -1.0283    0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9472   -2.5329    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -3.3309   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -4.5664   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -5.1066   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -5.8441   -0.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -5.6373   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -6.6346   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -4.3094   -0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7845   -4.4935    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -3.7964    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -4.0623    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -2.9360    1.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -3.9251   -1.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -5.0256   -2.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -2.6137   -2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.4056   -3.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.4577   -1.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4046   -1.6358   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.267   0.274   0.909  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.905   0.940   0.933  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.360   0.897  -0.471  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.319   1.648  -1.367  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.005   1.517  -0.590  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.013   0.867   0.235  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.871   0.252  -0.321  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.657   0.236  -1.559  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.901  -0.385   0.516  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.714  -1.028   0.002  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.947  -2.533   0.255  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.839  -3.331  -0.341  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.329  -4.566  -1.105  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.097  -5.107  -1.808  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.248  -5.844  -0.897  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.143  -5.637  -0.718  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.912  -6.635  -0.684  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.794  -4.309  -0.564  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.785  -4.494   0.453  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.826  -3.796   1.631  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.908  -4.062   2.638  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.958  -2.936   1.865  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.469  -3.925  -1.797  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.014  -5.026  -2.610  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.623  -2.614  -2.244  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.425  -2.406  -3.491  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.000  -1.458  -1.361  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.405  -1.636  -0.830  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.755  -0.463   0.057  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.125  -0.587   0.615  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.317  -1.218   1.816  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.582  -1.359   2.381  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.687  -0.845   1.711  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.924  -1.008   2.312  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.501  -0.218   0.520  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.239  -0.085  -0.032  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.953  -0.257  -2.171  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.969  -0.176  -3.236  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.047   0.800  -2.046  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.886   1.540  -3.081  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.246   1.178  -0.872  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.001   2.235  -0.107  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.259   3.477  -0.937  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.001   4.501  -0.167  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.353   5.456   0.579  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.062   6.418   1.306  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.423   6.407   1.271  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.089   5.453   0.525  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.372   4.515  -0.183  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.067   1.627  -1.279  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.027   2.292  -0.520  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.537   3.381  -0.976  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.573   1.906   0.803  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.409   2.975   1.859  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.133   4.226   1.412  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.164   2.485   3.103  0.00  0.00           C+0
HETATM   57  N   UNK     0       1.148   0.603   1.257  0.00  0.00           N+0
HETATM   58  C   UNK     0       1.470  -0.633   0.688  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.575  -1.550   0.768  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.063   2.967  -0.265  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.313   3.458   0.623  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.930   3.836  -0.910  0.00  0.00           O+0
HETATM   63  H   UNK     0      11.080   1.023   1.137  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.488  -0.194  -0.067  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.336  -0.529   1.674  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.043   1.986   1.207  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.271   0.405   1.663  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.366  -0.156  -0.807  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.837   2.136  -2.223  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.156   0.989  -1.696  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.793   2.442  -0.743  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.677   1.423  -1.645  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.144   0.850   1.271  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.051  -0.387   1.547  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.621  -0.877  -1.095  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.927  -2.677   1.363  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.907  -2.829  -0.202  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.170  -3.773   0.456  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.274  -2.748  -1.096  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.656  -5.319  -0.347  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.122  -4.275  -1.795  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.472  -5.748  -2.650  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.594  -4.251  -2.270  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.715  -6.590  -0.330  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.125  -3.531  -0.194  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.594  -5.010   3.163  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.003  -3.233   3.352  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.837  -4.305   2.098  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.350  -4.670  -3.602  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.197  -5.761  -2.830  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.856  -5.528  -2.113  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.290  -1.436  -0.534  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.581  -2.601  -0.342  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.162  -1.597  -1.667  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.761   0.438  -0.619  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.999  -0.287   0.829  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.495  -1.631   2.370  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.726  -1.858   3.330  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.460  -1.841   2.098  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.363   0.196  -0.025  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.079   0.413  -0.980  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.480   0.177  -4.187  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.692   0.617  -2.986  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.394  -1.153  -3.482  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.202   0.279  -0.224  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.991   1.817   0.157  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.487   2.482   0.832  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.299   3.932  -1.263  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.836   3.262  -1.842  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.277   5.499   0.633  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.548   7.176   1.897  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.985   7.141   1.825  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.171   5.449   0.502  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.902   3.788  -0.752  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.331   1.422  -2.292  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.692   1.801   0.651  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.374   3.208   2.118  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.445   4.763   2.346  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.046   3.945   0.834  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.476   4.910   0.841  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.248   3.306   3.856  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.176   2.160   2.807  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.560   1.666   3.539  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.520   0.637   2.123  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.742   4.815  -0.966  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4    5   68                                             
CONECT    4    3   69   70   71                                             
CONECT    5    3    6   60   72                                             
CONECT    6    5    7   73                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   74                                                  
CONECT   10    9   11   58   75                                             
CONECT   11   10   12   76   77                                             
CONECT   12   11   13   78   79                                             
CONECT   13   12   14   80   81                                             
CONECT   14   13   15   82   83                                             
CONECT   15   14   16   84                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   85                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   86   87   88                                             
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   89   90   91                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37   92                                             
CONECT   28   27   29   93   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32   97                                                  
CONECT   32   31   33   98                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   99                                                       
CONECT   35   33   36  100                                                  
CONECT   36   35   30  101                                                  
CONECT   37   27   38   39                                                  
CONECT   38   37  102  103  104                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50  105                                             
CONECT   42   41   43  106  107                                             
CONECT   43   42   44  108  109                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46  110                                                  
CONECT   46   45   47  111                                                  
CONECT   47   46   48  112                                                  
CONECT   48   47   49  113                                                  
CONECT   49   48   44  114                                                  
CONECT   50   41   51  115                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57  116                                             
CONECT   54   53   55   56  117                                             
CONECT   55   54  118  119  120                                             
CONECT   56   54  121  122  123                                             
CONECT   57   53   58  124                                                  
CONECT   58   57   59   10                                                  
CONECT   59   58                                                            
CONECT   60    5   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  125                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   18                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   62                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  254    0
END
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3D PDB for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])

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SMILES for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0015082 (Ile+CO[Lys+Val+Hph+MeHty+AcSer])
InChI=1S/C44H63N7O11/c1-8-27(4)36(43(59)60)49-44(61)47-32-16-12-13-25-45-39(56)42(62-28(5)52)51(7)41(58)34(24-20-30-17-21-31(53)22-18-30)50(6)40(57)33(23-19-29-14-10-9-11-15-29)46-38(55)35(26(2)3)48-37(32)54/h9-11,14-15,17-18,21-22,26-27,32-36,42,53H,8,12-13,16,19-20,23-25H2,1-7H3,(H,45,56)(H,46,55)(H,48,54)(H,59,60)(H2,47,49,61)/t27-,32-,33-,34-,35+,36+,42-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-Methyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-3-[2-(methylsulfanyl)ethyl]-5,8-dioxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoateGenerator
3-Methyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-3-[2-(methylsulphanyl)ethyl]-5,8-dioxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoateGenerator
3-Methyl-2-({[(12S)-2,11,14-trihydroxy-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-3-[2-(methylsulphanyl)ethyl]-5,8-dioxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,10,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acidGenerator
Chemical FormulaC45H67N7O9S
Average Mass882.1300 Da
Monoisotopic Mass881.47210 Da
IUPAC Name(2R,3S)-2-({[(3S,6S,9S,12R,15S)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
Traditional Name(2R,3S)-2-({[(3S,6S,9S,12R,15S)-3-(acetyloxy)-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-4,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)NC1CCCCNC(=O)C(CCSC)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
InChI Identifier
InChI=1S/C45H67N7O9S/c1-8-29(4)38(44(59)60)50-45(61)48-33-16-12-13-26-46-40(55)35(25-27-62-7)51(5)43(58)36(24-20-31-17-21-32(53)22-18-31)52(6)42(57)34(23-19-30-14-10-9-11-15-30)47-41(56)37(28(2)3)49-39(33)54/h9-11,14-15,17-18,21-22,28-29,33-38,53H,8,12-13,16,19-20,23-27H2,1-7H3,(H,46,55)(H,47,56)(H,49,54)(H,59,60)(H2,48,50,61)/t29?,33?,34?,35?,36?,37-,38?/m0/s1
InChI KeyLMUYCADAZNMKRY-WRDMULILSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacterium; sewage; soilNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.52ALOGPS
logP3.09ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.88ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area252.88 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity226.06 m³·mol⁻¹ChemAxon
Polarizability92.45 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023069  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445643  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590361  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References